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Title: Materials Data on TlP3(NO6)2 by Materials Project

Abstract

TlP2(NO4)2PO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four phosphoric acid molecules and one TlP2(NO4)2 framework. In the TlP2(NO4)2 framework, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are four shorter (2.99 Å) and four longer (3.02 Å) Tl–O bond lengths. P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids and an edgeedge with one TlO8 hexagonal bipyramid. There is two shorter (1.47 Å) and two longer (1.82 Å) P–O bond length. N4+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Tl1+, one P5+, and one N4+ atom.

Publication Date:
Other Number(s):
mp-1217308
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TlP3(NO6)2; N-O-P-Tl
OSTI Identifier:
1753976
DOI:
https://doi.org/10.17188/1753976

Citation Formats

The Materials Project. Materials Data on TlP3(NO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753976.
The Materials Project. Materials Data on TlP3(NO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753976
The Materials Project. 2020. "Materials Data on TlP3(NO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753976. https://www.osti.gov/servlets/purl/1753976. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753976,
title = {Materials Data on TlP3(NO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlP2(NO4)2PO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four phosphoric acid molecules and one TlP2(NO4)2 framework. In the TlP2(NO4)2 framework, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are four shorter (2.99 Å) and four longer (3.02 Å) Tl–O bond lengths. P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids and an edgeedge with one TlO8 hexagonal bipyramid. There is two shorter (1.47 Å) and two longer (1.82 Å) P–O bond length. N4+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Tl1+, one P5+, and one N4+ atom.},
doi = {10.17188/1753976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}